MMsINC Database Search


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MMsINC code: MMs02370615

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

Oc1ccc(cc1)C(CCC)c1ccc(O)cc1

InChI:

InChI=1/C16H18O2/c1-2-3-16(12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,16-18H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4481 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -4.32302	SlogP: 4.0298	Reactive groups: 0

Topological Properties
Globularity: 0.244512	Sterimol/B1: 2.34449	Sterimol/B2: 3.3088	Sterimol/B3: 4.38852
Sterimol/B4: 9.41201	Sterimol/L: 12.1182

Surface and Volume Properties
Accessible surface: 489.853	Positive charged surface: 312.914	Negative charged surface: 176.94	Volume: 251.75
Hydrophobic surface: 365.599	Hydrophilic surface: 124.254

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.